General Information of the Compound
Compound ID
CP0392643
Compound Name
(3R,8R,9S,10S,13S,14S)-3-(2-cyclohexylethyl)-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
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Structure
Formula
C27H44O2
Molecular Weight
400.647
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CCC4C[C@@](O)(CCC5CCCCC5)CC[C@]34C)[C@@H]1CCC2=O
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InChI
InChI=1S/C27H44O2/c1-25-16-17-27(29,15-12-19-6-4-3-5-7-19)18-20(25)8-9-21-22-10-11-24(28)26(22,2)14-13-23(21)25/h19-23,29H,3-18H2,1-2H3/t20?,21-,22-,23-,25-,26-,27+/m0/s1
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InChIKey
CEDQNRBMGRLFFJ-GDILPITCSA-N
Physicochemical Property
logP
6.6898
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11749960
SID: 16857596
ChEMBL ID
CHEMBL3138113
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03321, 17-beta-hydroxysteroid dehydrogenase type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 60 nM
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